Mikanecine
PubChem CID: 6432513
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| Compound Synonyms | Mikanecine, Platynecine, Dihydroretronecine, 1H-Pyrrolizine-1-methanol, hexahydro-7-hydroxy-, [1S-(1.alpha.,7.alpha.,7a.beta.)]-, 7-(Hydroxymethyl)hexahydro-1H-pyrrolizin-1-ol #, QWOXSTGOGUNUGF-GCJDJSOWSA-N, (1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | OC[C@H]CCNC5[C@H]O)CC5 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Pyrrolizidines |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 151.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H15NO2 |
| Scaffold Graph Node Bond Level | C1CC2CCCN2C1 |
| Inchi Key | QWOXSTGOGUNUGF-GCJDJSOWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | dihydroretronecine |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, CO |
| Compound Name | Mikanecine |
| Exact Mass | 157.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 157.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 157.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H15NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h6-8,10-11H,1-5H2/t6-,7-,8?/m1/s1 |
| Smiles | C1CN2CC[C@H](C2[C@H]1CO)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Senecio Vulgaris (Plant) Rel Props:Reference:ISBN:9788185042114